Study on SO<sub>2</sub> and Cl<sub>2</sub> sensor application of 2D PbSe based on first principles calculations

Zhang, Jiwei; Pang, Jianhua; Chen, Hui; Wei, Guang; Wei, Songrui; Jin, Yan; Jin, Shaowei

doi:10.1039/d2ra01249a

Cited by 6 publications

(8 citation statements)

References 37 publications

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“…An effective twodimensional Coulomb potential was proposed, which was used to describe the lateral motion of charge carriers and calculate corrections to the solutions of the Schrodinger equation for motion perpendicular to the interfaces. The authors state that their calculations agree well with the experimental data; however, they used data for NSs with a thickness Several approaches are used for the theoretical description of the electronic subsystem energy spectrum and the optical properties of quasi-2D semiconductor nanostructures of lead chalcogenides: the k•p perturbation theory effective mass method [55][56][57], the tight-binding method [53], and density functional theory (DFT) [29,37,46,51,54,58]. Each of them has its advantages and disadvantages.…”

Section: Optical Propertiesmentioning

confidence: 86%

“…Scheme 1 shows a qualitative transformation of a PbX nanomaterial's energy structure due to the transition from one-dimensional to three-dimensional confinement. Several approaches are used for the theoretical description of the electronic subsystem energy spectrum and the optical properties of quasi-2D semiconductor nanostructures of lead chalcogenides: the k•p perturbation theory effective mass method [55][56][57], the tight-binding method [53], and density functional theory (DFT) [29,37,46,51,54,58]. Each of them has its advantages and disadvantages.…”

Section: Optical Propertiesmentioning

confidence: 99%

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Colloidal 2D Lead Chalcogenide Nanocrystals: Synthetic Strategies, Optical Properties, and Applications

Babaev,

Skurlov,

Timkina

et al. 2023

Nanomaterials

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Lead chalcogenide nanocrystals (NCs) are an emerging class of photoactive materials that have become a versatile tool for fabricating new generation photonics devices operating in the near-IR spectral range. NCs are presented in a wide variety of forms and sizes, each of which has its own unique features. Here, we discuss colloidal lead chalcogenide NCs in which one dimension is much smaller than the others, i.e., two-dimensional (2D) NCs. The purpose of this review is to present a complete picture of today’s progress on such materials. The topic is quite complicated, as a variety of synthetic approaches result in NCs with different thicknesses and lateral sizes, which dramatically change the NCs photophysical properties. The recent advances highlighted in this review demonstrate lead chalcogenide 2D NCs as promising materials for breakthrough developments. We summarized and organized the known data, including theoretical works, to highlight the most important 2D NC features and give the basis for their interpretation.

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Section: Optical Propertiesmentioning

confidence: 86%

Section: Optical Propertiesmentioning

confidence: 99%

Colloidal 2D Lead Chalcogenide Nanocrystals: Synthetic Strategies, Optical Properties, and Applications

Babaev,

Skurlov,

Timkina

et al. 2023

Nanomaterials

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“…Similar research about adsorption in two-dimensional material can be also found. 44 On the surfaces of V O -Al and the aggregation must be maintained at a reasonable level to reduce the adsorption energy of OH.…”

Section: T H Imentioning

confidence: 99%

“…An overly high or overly low Bader charge will impede the adsorption of OH*. Similar research about adsorption in two-dimensional material can be also found …”

mentioning

confidence: 99%

Interplay between Defects and Short-Range Disorder Manipulating the Oxygen Evolution Reaction on a Layered Double Hydroxide Electrocatalyst

Li,

Yang,

Gao

et al. 2024

J. Phys. Chem. Lett.

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Improving the efficiency of the oxygen evolution reaction (OER) is crucial for advancing sustainable and environmentally friendly hydrogen energy. Layered double hydroxides (LDHs) have emerged as promising electrocatalysts for the OER. However, a thorough understanding of the impact of structural disorder and defects on the catalytic activity of LDHs remains limited. In this work, a series of NiAl-LDH models are systematically constructed, and their OER performance is rigorously screened through theoretical density functional theory. The acquired results unequivocally reveal that the energy increase induced by structural disorder is effectively counteracted at the defect surface, indicating the coexistence of defects and disorder. Notably, it is ascertained that the simultaneous presence of defects and disorder synergistically augments the catalytic activity of LDHs in the context of the OER. These theoretical findings offer valuable insights into the design of highly efficient OER catalysts while also shedding light on the efficacy of LDH electrocatalysts.

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“…After that, several scientists worldwide have begun to examine the development of new gas sensors, including those using silicon semiconductors and solid electrolytes. Various kinds of sensor materials, including MOS (metal oxide semiconductors), sulfides, binary lead chalcogenide nanomaterials, MOFs (metal-organic frameworks), van der Waals heterostructures, noble metals-based composites, have also been intensively published on other papers with their own advantages and disadvantages [4][5][6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of SO2 Molecule on Pristine, N, Ga-Doped and -Ga-N- co-Doped Graphene: A DFT Study

Akhmetsadyk,

Ilyin,

Guseinov

et al. 2023

Computation

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SO2 (sulfur dioxide) is a toxic substance emitted into the environment due to burning sulfur-containing fossil fuels in cars, factories, power plants, and homes. This issue is of grave concern because of its negative effects on the environment and human health. Therefore, the search for a material capable of interacting to detect SO2 and the research on developing effective materials for gas detection holds significant importance in the realm of environmental and health applications. It is well known that one of the effective methods for predicting the structure and electronic properties of systems capable of interacting with a molecule is a method based on quantum mechanical approaches. In this work, the DFT (Density Functional Theory) program DMol3 in Materials Studio was used to study the interactions between the SO2 molecule and four systems. The adsorption energy, bond lengths, bond angle, charge transfer, and density of states of SO2 molecule on pristine graphene, N-doped graphene, Ga-doped graphene, and -Ga-N- co-doped graphene were investigated using DFT calculations. The obtained data indicate that the bonding between the SO2 molecule and pristine graphene is relatively weak, with a binding energy of −0.32 eV and a bond length of 3.06 Å, indicating physical adsorption. Next, the adsorption of the molecule on an N-doped graphene system was considered. The adsorption of SO2 molecules on N-doped graphene is negligible; generally, the interaction of SO2 molecules with this system does not significantly change the electronic properties. However, the adsorption energy of the gas molecule on Ga-doped graphene relative to pristine graphene increased significantly. The evidence of chemisorption is increased adsorption energy and decreased adsorption distance between SO2 and Ga-doped graphene. In addition, our results show that introducing -Ga-N- co-dopants of an “ortho” configuration into pristine graphene significantly affects the adsorption between the gas molecule and graphene. Thus, this approach is significantly practical in the adsorption of SO2 molecules.

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Study on SO₂ and Cl₂ sensor application of 2D PbSe based on first principles calculations

Abstract: In this paper, we use 2D PbSe to design a gas sensor to monitor the presence of SO2 and Cl2. The first principle calculation shows that our scheme is feasible.

Cited by 6 publications

References 37 publications

Colloidal 2D Lead Chalcogenide Nanocrystals: Synthetic Strategies, Optical Properties, and Applications

Colloidal 2D Lead Chalcogenide Nanocrystals: Synthetic Strategies, Optical Properties, and Applications

Interplay between Defects and Short-Range Disorder Manipulating the Oxygen Evolution Reaction on a Layered Double Hydroxide Electrocatalyst

Adsorption of SO2 Molecule on Pristine, N, Ga-Doped and -Ga-N- co-Doped Graphene: A DFT Study

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Study on SO2 and Cl2 sensor application of 2D PbSe based on first principles calculations

Abstract: In this paper, we use 2D PbSe to design a gas sensor to monitor the presence of SO2 and Cl2. The first principle calculation shows that our scheme is feasible.

Cited by 6 publications

References 37 publications

Colloidal 2D Lead Chalcogenide Nanocrystals: Synthetic Strategies, Optical Properties, and Applications

Colloidal 2D Lead Chalcogenide Nanocrystals: Synthetic Strategies, Optical Properties, and Applications

Interplay between Defects and Short-Range Disorder Manipulating the Oxygen Evolution Reaction on a Layered Double Hydroxide Electrocatalyst

Adsorption of SO2 Molecule on Pristine, N, Ga-Doped and -Ga-N- co-Doped Graphene: A DFT Study

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Study on SO₂ and Cl₂ sensor application of 2D PbSe based on first principles calculations